4-hydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 631730
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: n1c(c(C(=O)NC(c2n(ncc2)C)COC)cnc1c1cnccc1)O
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H18N6O3/c1-23-14(5-7-20-23)13(10-26-2)21-16(24)12-9-19-15(22-17(12)25)11-4-3-6-18-8-11/h3-9,13H,10H2,1-2H3,(H,21,24)(H,19,22,25)
• InChIKey: BMABHZLHYFXVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.743674
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0522376
• LogD (pH = 7.4): 1.0600239
• Log P: 1.0603191
• Molar Refractivity: 116.3532 cm^3
• Polarizability: 35.78964 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.39
• LOG S: -2.12
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 6